N-tert-butyl-3-cyclopentyl-2-propoxypropanamide;N-tert-butyl-4,4-dimethyl-2-propoxypentanamide;N-tert-butyl-4-methyl-2-propoxypent-4-enamide

C42H83N3O6 — CID 159265248

IUPACN-tert-butyl-3-cyclopentyl-2-propoxypropanamide;N-tert-butyl-4,4-dimethyl-2-propoxypentanamide;N-tert-butyl-4-methyl-2-propoxypent-4-enamide
SMILESC=C(C)CC(OCCC)C(=O)NC(C)(C)C.CCCOC(CC(C)(C)C)C(=O)NC(C)(C)C.CCCOC(CC1CCCC1)C(=O)NC(C)(C)C
InChIInChI=1S/C15H29NO2.C14H29NO2.C13H25NO2/c1-5-10-18-13(11-12-8-6-7-9-12)14(17)16-15(2,3)4;1-8-9-17-11(10-13(2,3)4)12(16)15-14(5,6)7;1-7-8-16-11(9-10(2)3)12(15)14-13(4,5)6/h12-13H,5-11H2,1-4H3,(H,16,17);11H,8-10H2,1-7H3,(H,15,16);11H,2,7-9H2,1,3-6H3,(H,14,15)
InChIKeyKXABEQHYFQYMHL-UHFFFAOYSA-N
MW726.14 g/mol
LogP9.07
Rot. Bonds17

About N-tert-butyl-3-cyclopentyl-2-propoxypropanamide;N-tert-butyl-4,4-dimethyl-2-propoxypentanamide;N-tert-butyl-4-methyl-2-propoxypent-4-enamide

N-tert-butyl-3-cyclopentyl-2-propoxypropanamide;N-tert-butyl-4,4-dimethyl-2-propoxypentanamide;N-tert-butyl-4-methyl-2-propoxypent-4-enamide (PubChem CID 159265248) has the molecular formula C42H83N3O6 and a molecular weight of 726.14 g/mol. Its IUPAC name is N-tert-butyl-3-cyclopentyl-2-propoxypropanamide;N-tert-butyl-4,4-dimethyl-2-propoxypentanamide;N-tert-butyl-4-methyl-2-propoxypent-4-enamide.

Molecular Properties

Compound NameN-tert-butyl-3-cyclopentyl-2-propoxypropanamide;N-tert-butyl-4,4-dimethyl-2-propoxypentanamide;N-tert-butyl-4-methyl-2-propoxypent-4-enamide
PubChem CID159265248
Molecular FormulaC42H83N3O6
Molecular Weight726.14 g/mol
Exact Mass725.63
IUPAC NameN-tert-butyl-3-cyclopentyl-2-propoxypropanamide;N-tert-butyl-4,4-dimethyl-2-propoxypentanamide;N-tert-butyl-4-methyl-2-propoxypent-4-enamide
SMILESC=C(C)CC(OCCC)C(=O)NC(C)(C)C.CCCOC(CC(C)(C)C)C(=O)NC(C)(C)C.CCCOC(CC1CCCC1)C(=O)NC(C)(C)C
InChIInChI=1S/C15H29NO2.C14H29NO2.C13H25NO2/c1-5-10-18-13(11-12-8-6-7-9-12)14(17)16-15(2,3)4;1-8-9-17-11(10-13(2,3)4)12(16)15-14(5,6)7;1-7-8-16-11(9-10(2)3)12(15)14-13(4,5)6/h12-13H,5-11H2,1-4H3,(H,16,17);11H,8-10H2,1-7H3,(H,15,16);11H,2,7-9H2,1,3-6H3,(H,14,15)
InChIKeyKXABEQHYFQYMHL-UHFFFAOYSA-N
XLogP9.07
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.14
LogP ≤ 59.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-cyclopentyl-2-propoxypropanamide;N-tert-butyl-4,4-dimethyl-2-propoxypentanamide;N-tert-butyl-4-methyl-2-propoxypent-4-enamide?
The IUPAC name of N-tert-butyl-3-cyclopentyl-2-propoxypropanamide;N-tert-butyl-4,4-dimethyl-2-propoxypentanamide;N-tert-butyl-4-methyl-2-propoxypent-4-enamide (CID 159265248) is N-tert-butyl-3-cyclopentyl-2-propoxypropanamide;N-tert-butyl-4,4-dimethyl-2-propoxypentanamide;N-tert-butyl-4-methyl-2-propoxypent-4-enamide.
What is the SMILES notation for N-tert-butyl-3-cyclopentyl-2-propoxypropanamide;N-tert-butyl-4,4-dimethyl-2-propoxypentanamide;N-tert-butyl-4-methyl-2-propoxypent-4-enamide?
The canonical SMILES for N-tert-butyl-3-cyclopentyl-2-propoxypropanamide;N-tert-butyl-4,4-dimethyl-2-propoxypentanamide;N-tert-butyl-4-methyl-2-propoxypent-4-enamide is C=C(C)CC(OCCC)C(=O)NC(C)(C)C.CCCOC(CC(C)(C)C)C(=O)NC(C)(C)C.CCCOC(CC1CCCC1)C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-3-cyclopentyl-2-propoxypropanamide;N-tert-butyl-4,4-dimethyl-2-propoxypentanamide;N-tert-butyl-4-methyl-2-propoxypent-4-enamide?
The InChIKey is KXABEQHYFQYMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2.C14H29NO2.C13H25NO2/c1-5-10-18-13(11-12-8-6-7-9-12)14(17)16-15(2,3)4;1-8-9-17-11(10-13(2,3)4)12(16)15-14(5,6)7;1-7-8-16-11(9-10(2)3)12(15)14-13(4,5)6/h12-13H,5-11H2,1-4H3,(H,16,17);11H,8-10H2,1-7H3,(H,15,16);11H,2,7-9H2,1,3-6H3,(H,14,15).
What are the key properties of N-tert-butyl-3-cyclopentyl-2-propoxypropanamide;N-tert-butyl-4,4-dimethyl-2-propoxypentanamide;N-tert-butyl-4-methyl-2-propoxypent-4-enamide?
N-tert-butyl-3-cyclopentyl-2-propoxypropanamide;N-tert-butyl-4,4-dimethyl-2-propoxypentanamide;N-tert-butyl-4-methyl-2-propoxypent-4-enamide has a molecular weight of 726.14 g/mol, XLogP of 9.07, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-cyclopentyl-2-propoxypropanamide;N-tert-butyl-4,4-dimethyl-2-propoxypentanamide;N-tert-butyl-4-methyl-2-propoxypent-4-enamide is sourced from PubChem (CID 159265248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).